Datasets:
SupraBench
/
Binding-Affinity

Dataset card Data Studio Files
xet
 Community
2
task_id
stringlengths
4
98
host_name
stringclasses
234 values
host_smiles
stringclasses
190 values
host_image_2d
imagewidth (px)
500
500
⌀
host_3d_basename
stringclasses
175 values
guest_name
stringlengths
3
243
guest_smiles
stringlengths
0
764
guest_image_2d
imagewidth (px)
500
500
⌀
guest_3d_basename
stringlengths
0
27
binding_affinity
float64
0
15.5
solvent
stringclasses
9 values
temperature
stringclasses
33 values
ph
stringclasses
54 values
source
stringclasses
2 values
t1_6173
p-sulfonatocalix[4]arene-(carboxysulfonamide-substituted)
Oc1c2cc(cc1Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)S(=O)(=O)O)O)cc(c1)S(=O)(=O)O)O)S(=O)(=O)O)NS(=O)(=O)c1ccc(cc1)C(=O)O
JSZMPNBCMSNMSV-UHFFFAOYSA-N
H-ARTKQTARK(me3)STGY-NH2
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(=O)C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)Cc1ccc(cc1)O)C(O)C)CO)CCCC[N+](C)(C)C)CCCNC(=N)N)C)C(O)C)CCC(=O)N)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(N)C)CCCNC(=N)N
6.7243
buffer
25.0°C
7.4
eupmc
t1_9131 | 7255
Cucurbit[6]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O
MSBXTPRURXJCPF-UHFFFAOYSA-N
11-aminoundecanoic acid
C(CCCCCN)CCCCC(=O)O
GUOSQNAUYHMCRU-UHFFFAOYSA-N
2.305
complex
25.0°C
eupmc
t1_6673
4-sulfocalix[4]arene sodium salt
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)[O-])O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+]
GZPNIEYNWYONCE-UHFFFAOYSA-M
Tetracaine hydrochloride
CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl
PPWHTZKZQNXVAE-UHFFFAOYSA-N
3.4298
buffer
25.0°C
7.2
eupmc
t1_4876 | 1955
Cucurbit[6]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O
MSBXTPRURXJCPF-UHFFFAOYSA-N
Xenon
[Xe]
FHNFHKCVQCLJFQ-UHFFFAOYSA-N
3.4889
complex
25.0°C
3.0
eupmc
t1_5965 | 6001
α-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
HFHDHCJBZVLPGP-RWMJIURBSA-N
Sodium perchlorate
[O-]Cl(=O)(=O)=O.[Na+]
BAZAXWOYCMUHIX-UHFFFAOYSA-M
1.1324
buffer
25.0°C
11.3
eupmc
t1_5989 | 5860 | 5688 | 5680
Octa acid cavitand
C1=C2C=C3C=C1OC4=CC(=CC(=C4)C(=O)O)OC5=CC6=CC(=C5)C7OC8=CC9=C1C=C8C(C4=C(O7)C=C5C(=C4)C(C4=CC7=C(C=C4OC2O5)OC2C4=CC(=CC(=C4)OC4=CC(=CC(=C4)C(=O)O)OC4=CC(=CC(=C4)OC4=CC(=CC(=C4)O6)C(=O)O)C(O9)OC4=C(C1CCC(=O)O)C=C(C7CCC(=O)O)C(=C4)O2)OC1=CC(=CC(=C1)O3)C(=O)O)CCC(=O)O)CCC(=O)O
QRBHFBLGTROTMF-UHFFFAOYSA-N
Sodium hexafluorophosphate
F[P-](F)(F)(F)(F)F.[Na+]
KMADQUOCJBLXRP-UHFFFAOYSA-N
3.0532
buffer
25.0°C
11.7
eupmc
t1_9177
syn amine naphthotube
NCCN1C=C(N=N1)COC(C=C2)=C(CNCC3=C(OCC(N=N4)=CN4CCN)C=CC5=C3C=C6)C7=C2C8=C(C=C7)OC9CC8C%10=C(O9)C=CC%11=C%10C=CC(OCC(N=N%12)=CN%12CCN)=C%11CNCC%13=C(OCC(N=N%14)=CN%14CCN)C=CC%15=C%13C=CC(O%16)=C%15C%17C5=C6OC%16C%17
KSZNGLWWMGUKDY-UHFFFAOYSA-N
Benzoic acid
C1=CC=C(C=C1)C(=O)O
WPYMKLBDIGXBTP-UHFFFAOYSA-N
3.699
buffer
25.0°C
5.43
eupmc
t1_8987
Corral[5]arene
COc1ccc2-c3ccc(c(c3)C#Cc3cc(OC)ccc3-c3ccc(c(c3)C#Cc3cc(OC)ccc3-c3cc(C#Cc4c(-c5c(C#Cc6c(-c7c(C#Cc2c1)cc(OC)cc7)ccc(c6)OC)cc(OC)cc5)ccc(c4)OC)c(OC)cc3)OC)OC
NVDJACRSCONGQJ-UHFFFAOYSA-N
1,1'-dibutyl-[4,4'-bipyridine]-1,1'-diium
CCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCC
IYBJGKAWHHFZSQ-UHFFFAOYSA-N
4.9974
Methylene dichloride
25.0°C
eupmc
t1_8299 | 8288
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
2-naphthyl-polyethylene glycol monomethyl ether polymer
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO...
4.6173
buffer
27.0°C
7.0
eupmc
t1_7272 | 7265
Calix[4]arene
C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5
GQPLZGRPYWLBPW-UHFFFAOYSA-N
Magnesium cation
[Mg+2]
JLVVSXFLKOJNIY-UHFFFAOYSA-N
3.1745
complex
25.0°C
7.4
eupmc
t1_6667
4-sulfocalix[4]arene sodium salt
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)[O-])O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+]
GZPNIEYNWYONCE-UHFFFAOYSA-M
1,3-Dimethylimidazolium
CN1C=C[N+](=C1)C
HVVRUQBMAZRKPJ-UHFFFAOYSA-N
5.4624
complex
25.0°C
7.0
eupmc
t1_8008
5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene
Not supported with pagination yet
L-Lysine
C(CCN)CC(C(=O)O)N
KDXKERNSBIXSRK-YFKPBYRVSA-N
4.0294
buffer
25.0°C
7.4
eupmc
t1_8062 | 8060 | 8058 | 8061
Perylene-Bridged Bis(b-cyclodextrin)
COC[C@@H]1O[C@H]2O[C@H]3[C@H](COC)O[C@H]([C@H]([C@@H]3OC)OC)O[C@H]3[C@H](COC)O[C@H]([C@H]([C@@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H](O[C@@H](O[C@@H]1[C@H]([C@@H]2OC)OC)[C@@H](OC)[C@@H]5OC)CNCCN1C(=O)c2ccc5c6c2c(C1=O)ccc6c1c2c5ccc5c2c(cc1)C(=O)N(C5=...
1-pyrenebutyric acid sodium salt
[Na]OC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1
FUKSLCXVXNNQLX-UHFFFAOYSA-M
4.5986
buffer
25.0°C
8.67
eupmc
t1_1514 | 9349
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
benzene-1,3,5-triol
C1=C(C=C(C=C1O)O)O
QCDYQQDYXPDABM-UHFFFAOYSA-N
2.5852
buffer
25.0°C
7.0
eupmc
t1_7834
Meta-ethylphenylcucurbit[6]urils
O=C1N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C(=O)N7C8C1N(CN2C6=O)C(=O)N8CN1C2N(C7)C(=O)N6C2N(C1=O)CN1C2N(C6)C(=O)N6CN7C(=O)N(C4CCc4ccccc4)C4N(CN5C3=O)C(=O)N(C74)CN(C26)C1=O
SGSMWIKIAMASGJ-UHFFFAOYSA-N
Pentylamine (protonated form)
CCCCC[NH3+]
DPBLXKKOBLCELK-UHFFFAOYSA-O
6.3692
buffer
30.0°C
4.34
eupmc
t1_6009 | 2401
Octa acid cavitand
C1=C2C=C3C=C1OC4=CC(=CC(=C4)C(=O)O)OC5=CC6=CC(=C5)C7OC8=CC9=C1C=C8C(C4=C(O7)C=C5C(=C4)C(C4=CC7=C(C=C4OC2O5)OC2C4=CC(=CC(=C4)OC4=CC(=CC(=C4)C(=O)O)OC4=CC(=CC(=C4)OC4=CC(=CC(=C4)O6)C(=O)O)C(O9)OC4=C(C1CCC(=O)O)C=C(C7CCC(=O)O)C(=C4)O2)OC1=CC(=CC(=C1)O3)C(=O)O)CCC(=O)O)CCC(=O)O
QRBHFBLGTROTMF-UHFFFAOYSA-N
trans-4-Methylcyclohexane carboxylic acid
CC1CCC(CC1)C(=O)O
QTDXSEZXAPHVBI-UHFFFAOYSA-N
5.6021
buffer
25.0°C
11.3
eupmc
t1_5836 | 5918
anti-Amide Naphthotube
[O-]C(=O)COc1ccc2c3c1CNC(=O)c1c(OCC(=O)[O-])ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(C(=O)NCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCC(=O)[O-])c4cc1)OCC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
JZWLSJBQEKMWNN-UHFFFAOYSA-N
1,4-Dioxane
C1COCCO1
RYHBNJHYFVUHQT-UHFFFAOYSA-N
3.5435
Deuterium Oxide
25.0°C
eupmc
t1_1782
heptakis-O-(2-hydroxypropyl)-β Cyclodextrin
CC(COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O
ODLHGICHYURWBS-LKONHMLTSA-N
8-(phenylamino)naphthalene-1-sulfonic acid
C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
FWEOQOXTVHGIFQ-UHFFFAOYSA-N
2.6812
buffer
21.0°C
6.8
eupmc
t1_396
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
((4S,5S)-2-phenyl-1,3-dioxolane-4,5-diyl)dimethanol
C1=CC=C(C=C1)C2OC(C(O2)CO)CO
AEJRVTSEJAYBNR-UWVGGRQHSA-N
2.0607
buffer
25.0°C
6.9
eupmc
t1_9323 | 921 | 8827
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
2,3-Dihydroxynaphthalene
C1=CC=C2C=C(C(=CC2=C1)O)O
JRNGUTKWMSBIBF-UHFFFAOYSA-N
5.4297
water
25.0°C
eupmc
t1_8003
p-Sulfonatocalix[5]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C1=CC(=C6)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
HJPJNDWJYRVAIR-UHFFFAOYSA-N
L-Arginine
C(CC(C(=O)O)N)CN=C(N)N
ODKSFYDXXFIFQN-BYPYZUCNSA-N
3.0086
buffer
25.0°C
7.4
eupmc
t1_6739
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
1,4-diaminobutane (protonated form)
[NH3+]CCCC[NH3+]
KIDHWZJUCRJVML-UHFFFAOYSA-P
4.0212
water
25.0°C
7.5
eupmc
t1_6232 | 6245
5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt
[Li+].[Li+].COP(OC)(=O)CC1=CC(=CC(=C1)NC(CCCNCC1=C(C=CC=C1)B(O)O)=O)CP([O-])([O-])=O
RJRUDUAQWSPLTL-UHFFFAOYSA-L
Dopamine
C1=CC(=C(C=C1CCN)O)O
VYFYYTLLBUKUHU-UHFFFAOYSA-N
2.3453
buffer
20.0°C
7.0
eupmc
t1_5944
1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene
[Na]OS(=O)(=O)CCCCOC=1C=C(C=CC1)[C@@H]1N=C(OC1)CC1=C(C(=C(C(=C1C)CC=1OC[C@@H](N1)C1=CC(=CC=C1)OCCCCS(=O)(=O)O[Na])C)CC=1OC[C@@H](N1)C1=CC(=CC=C1)OCCCCS(=O)(=O)O[Na])C
4-aminobutyric acid
C(CC(=O)O)CN
BTCSSZJGUNDROE-UHFFFAOYSA-N
1
Deuterium Oxide
25.0°C
eupmc
t1_5806
tetra-endo-methyl octa acid cavitand
CC1=C2C3=CC4=C1OC5C6=CC7=CC(=C6)OC8=CC(=CC(=C8)C(=O)O)OC9=CC1=CC(=C9)C6OC8=C(C=C(C4CCC(=O)O)C(=C8C)O5)C(C4=C(O6)C(=C5C(=C4)C(C4=C6C(=C(C(=C4)C3CCC(=O)O)OC(O2)C2=CC(=CC(=C2)OC2=CC(=CC(=C2)C(=O)O)OC2=CC(=CC(=C2)C(O5)O6)OC2=CC(=CC(=C2)C(=O)O)O1)OC1=CC(=CC(=C1)C(=O)O)O7)C)CCC(=O)O)C)CCC(=O)O
MVNXUSDPYWFWLZ-UHFFFAOYSA-N
(s)-(-)-perillic acid
CC(=C)C1CCC(=CC1)C(=O)O
CDSMSBUVCWHORP-MRVPVSSYSA-N
4.9921
buffer
25.0°C
11.5
eupmc
t1_2369
p-Sulfonatocalix[6]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=CC(=C7)S(=O)(=O)[O-])O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
BXOUPTJVBGEDIR-UHFFFAOYSA-H
Cyclopentanone
C1CCC(=O)C1
BGTOWKSIORTVQH-UHFFFAOYSA-N
3.5465
complex
25.0°C
eupmc
t1_7202
p-Sulfonatocalix[6]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=CC(=C7)S(=O)(=O)[O-])O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
BXOUPTJVBGEDIR-UHFFFAOYSA-H
Tetrabutylammonium iodide
CCCC[N+](CCCC)(CCCC)CCCC.[I-]
DPKBAXPHAYBPRL-UHFFFAOYSA-M
3.2
buffer
23.0°C
7.3
eupmc
t1_5072 | 5073 | 2945
Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril
Not supported with pagination yet
Benzene
C1=CC=CC=C1
UHOVQNZJYSORNB-UHFFFAOYSA-N
3.877
buffer
22.0°C
4.74
eupmc
t1_8133 | 8222
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
3-benzyl-1-vinyl-1H-imidazol-3-ium
C=Cn1cc[n+](c1)Cc1ccccc1
UKNPVQUVWVIYIO-UHFFFAOYSA-N
5.3948
water
25.0°C
eupmc
t1_8240
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
Phenolphthalein
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
KJFMBFZCATUALV-UHFFFAOYSA-N
4.6767
buffer
25.0°C
9.94
eupmc
t1_6378
p-sulfonatocalix[6]arene-(mono carboxymethyl-substituted)
OC(=O)COc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)S(=O)(=O)O)cc(c5)S(=O)(=O)O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
JXLSDVPUYOTZDQ-UHFFFAOYSA-N
D/L-lysine
C(CCN)CC(C(=O)O)N
KDXKERNSBIXSRK-UHFFFAOYSA-N
3.234
complex
25.0°C
8.0
eupmc
t1_6249 | 6234
5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt
[Li+].[Li+].COP(OC)(=O)CC1=CC(=CC(=C1)NC(CCCN(C)CC1=C(C=CC=C1)B(O)O)=O)CP([O-])([O-])=O
WOQTYYCFORFCRE-UHFFFAOYSA-L
1,2-Dihydroxybenzene
C1=CC=C(C(=C1)O)O
YCIMNLLNPGFGHC-UHFFFAOYSA-N
2.3696
buffer
20.0°C
7.0
eupmc
t1_8749 | 196
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
2-Phenylethylamine
C1=CC=C(C=C1)CCN
BHHGXPLMPWCGHP-UHFFFAOYSA-N
3.9031
buffer
25.0°C
7.0
eupmc
t1_427
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
N-Boc-L-serine
CC(C)(C)OC(=O)NC(CO)C(=O)O
FHOAKXBXYSJBGX-YFKPBYRVSA-N
2.4548
buffer
25.0°C
6.9
eupmc
t1_6969
carboxylate pillar[6]arene
O=C(COC1=CC(CC2=C(OCC(O)=O)C=C(C(OCC(O)=O)=C2)CC3=CC(COC(O)=O)=C(C4)C=C3OCC(O)=O)=C(OCC(O)=O)C=C1CC5=C[C@@H](OCC(O)=O)[C@H](C=C5OCC(O)=O)CC6=CC(COC(O)=O)=C(C=C6OCC(O)=O)CC7=C(OCC(O)=O)C=C4C(OCC(O)=O)=C7)O
GRFACYXUEIAQGM-SYIFUDGMSA-N
hexane-1,6-diaminium chloride
C(CCC[NH3+])CC[NH3+].[Cl-].[Cl-]
XMVQMBLTFKAIOX-UHFFFAOYSA-N
7.4232
buffer
25.0°C
7.4
eupmc
t1_5926 | 5914
syn-Amide Naphthotube
[O-]C(=O)COc1ccc2c3c1CNC(=O)c1c(OCC(=O)[O-])ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(C(=O)NCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCC(=O)[O-])c4cc1)OCC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
JZWLSJBQEKMWNN-UHFFFAOYSA-N
Tetrahydropyran
C1CCOCC1
DHXVGJBLRPWPCS-UHFFFAOYSA-N
1.8595
25.0°C
eupmc
t1_2106
Dodecamethylbambus[6]uril
CN1[C@H]2[C@@H](N(C1=O)C)N3CN4[C@@H]5[C@@H](N(C(=O)N5C)C)N(C4=O)CN6[C@@H]7[C@@H](N(C(=O)N7C)C)N(C6=O)CN8[C@@H]9[C@@H](N(C(=O)N9C)C)N(C8=O)CN1[C@@H]4[C@@H](N(C(=O)N4C)C)N(C1=O)CN1[C@@H]4[C@@H](N(C(=O)N4C)C)N(C1=O)CN2C3=O
NWWBPKVPRVOAOB-JHBMUIHZSA-N
Tetrafluoroborate
[B-](F)(F)(F)F
ODGCEQLVLXJUCC-UHFFFAOYSA-N
4.3201
complex
25.0°C
eupmc
t1_7165
p-sulfonatocalix[4]arene-carboxymethylsubsituted
Not supported with pagination yet
Benzyltriethylammonium
CC[N+](CC)(CC)CC1=CC=CC=C1
VBQDSLGFSUGBBE-UHFFFAOYSA-N
3.3
buffer
25.0°C
7.3
eupmc
t1_2505
Mono[6-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin
O[C@@H]1C([C@H](O[C@@H]2[C@H](O)C(O)[C@H](O3)[C@@H](CO)O2)[C@@H](CN[C@](CO)([H])CC)O[C@@H]1O[C@@H]4[C@@H](CO)O[C@H](O[C@H]5C(O)[C@@H](O)[C@@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](O)[C@@H]([C@H](O[C@H]8[C@H](O)[C@H]([C@@H]3O[C@@H]8CO)O)O[C@H]7CO)O)[C@H](O)C6O)O[C@@H]5CO)[C@H](O)[C@H]4O)O
QHNMRGORAVHLFN-ALOVHOJYSA-N
Sodium glycocholate
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
OABYVIYXWMZFFJ-ZUHYDKSRSA-M
3.5915
buffer
25.0°C
7.2
eupmc
t1_6579
hexasodium p-sulfonatocalix[6]arene
OC1=C2C=C(S(=O)([O-])=O)C=C1CC3=C(O)C(CC4=CC(S(=O)([O-])=O)=CC(CC5=CC(S(=O)([O-])=O)=CC(CC6=CC(S(=O)([O-])=O)=CC(CC(C=C(S(=O)([O-])=O)C=C7C2)=C7O)=C6O)=C5O)=C4O)=CC(S(=O)([O-])=O)=C3.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
MAGMOJVQMHXTPC-UHFFFAOYSA-H
glycyl-L-phenylalanine
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN
JBCLFWXMTIKCCB-VIFPVBQESA-N
3.28
water
25.0°C
eupmc
t1_8731
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
3-(4-hydroxyphenyl)-2-oxopropanoic acid
C1=CC(=CC=C1CC(=O)C(=O)O)O
KKADPXVIOXHVKN-UHFFFAOYSA-N
4.2304
buffer
25.0°C
7.0
eupmc
t1_8038
bis(p-sulfonatocalix[4]arenes)
Oc1c2Cc3cc(cc(c3OCCOc3c4Cc5cc(cc(c5O)Cc5cc(cc(Cc6c(c(Cc3cc(c4)S(=O)(=O)[O-])cc(c6)S(=O)(=O)[O-])O)c5O)S(=O)(=O)[O-])S(=O)(=O)[O-])Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])O)c3O)S(=O)(=O)[O-])S(=O)(=O)[O-]
XJGGRACHYBHGNX-UHFFFAOYSA-F
N-methyl-N0-adamantane carbomethyl-4,40-bipyridinium
O=C(C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)C[n+]1ccc(cc1)c1cc[n+](cc1)C
KFRYDVQQKHEVSQ-UHFFFAOYSA-N
5.9899
25.0°C
eupmc
t1_3310
α-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
HFHDHCJBZVLPGP-RWMJIURBSA-N
Valethamate bromide
CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC.[Br-]
CEJGGHKJHDHLAZ-UHFFFAOYSA-M
1.8998
water
25.0°C
eupmc
t1_7837
Meta-ethylphenylcucurbit[6]urils
O=C1N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C(=O)N7C8C1N(CN2C6=O)C(=O)N8CN1C2N(C7)C(=O)N6C2N(C1=O)CN1C2N(C6)C(=O)N6CN7C(=O)N(C4CCc4ccccc4)C4N(CN5C3=O)C(=O)N(C74)CN(C26)C1=O
SGSMWIKIAMASGJ-UHFFFAOYSA-N
hexane-1,6-diaminium chloride
C(CCC[NH3+])CC[NH3+].[Cl-].[Cl-]
XMVQMBLTFKAIOX-UHFFFAOYSA-N
8.5315
buffer
30.0°C
4.34
eupmc
t1_8291 | 8300
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
biphenyl-polyethylene glycol monomethyl ether polymer
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO...
4.9064
buffer
eupmc
t1_6957 | 6923 | 6921
Molecular Tweezer-sodium diacetate
[O-]C(=O)COc1c2c(c(c3c1C1CC3c3c1cc1c(c3)C3CC1c1c3cccc1)OCC(=O)[O-])C1CC2c2c1cc1c(c2)C2CC1c1c2cccc1.[Na+].[Na+]
FVPOYQYRUDHAKA-UHFFFAOYSA-L
N-acetyl-L-arginine methyl ester hydrochloride
CC(=O)NC(CCCN=C(N)N)C(=O)OC.Cl
FIUSXBMWQFBXLZ-FJXQXJEOSA-N
3.154
buffer
25.0°C
7.2
eupmc
t1_1892
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
Phenoxathiine-3-carbaldehyde
O=CC1=CC2=C(C=C1)SC3=CC=CC=C3O2
ZGWZFOFXNBTXDK-UHFFFAOYSA-N
3.7097
complex
25.0°C
eupmc
t1_4167
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
Strontium chloride hexahydrate
O.O.O.O.O.O.[Cl-].[Cl-].[Sr+2]
3.63
water
25.0°C
eupmc
t1_6323 | 6321
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
Di-Trp Gly4 target
O=C(NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)C
CNOUPIFKVASHCB-UHFFFAOYSA-N
5.7197
buffer
27.0°C
7.0
eupmc
t1_6867
p-sulfonatocalix[6]arene-(hexakis(dodecyloxy)-substituted)
Not supported with pagination yet
Oxaliplatin
C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4]
DWAFYCQODLXJNR-BNTLRKBRSA-L
5.6532
water
25.0°C
eupmc
t1_6869 | 8405 | 6959
Molecular Tweezer-sodium dimethylphosphonate
[O-]P(=O)(Oc1c2c(c(c3c1C1CC3c3c1cc1c(c3)C3CC1c1c3cccc1)OP(=O)(C)[O-])C1CC2c2c1cc1c(c2)C2CC1c1c2cccc1)C.[Li+].[Li+]
GFQIOEQJZQFVCM-UHFFFAOYSA-L
N-acetyl-L-lysine methyl ester hydrochloride
CC(=O)NC(CCCCN)C(=O)OC.Cl
PCHGTXYLEAQWOM-QRPNPIFTSA-N
4.0585
buffer
25.0°C
7.6
eupmc
t1_1177 | 8275 | 8277 | 8278 | 8276
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
Butyl Rhodamine B
O=C(OCCCC)C1=CC=CC=C1C(C2=CC=C(N(CC)CC)C=C2O3)=C(C=C/4)C3=CC4=[N+](CC)\CC
PXKKZQSOBCSMMU-UHFFFAOYSA-N
3.3483
buffer
25.0°C
8.0
eupmc
t1_4450
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
Zinc chloride
Cl[Zn]Cl
JIAARYAFYJHUJI-UHFFFAOYSA-L
3.7466
water
25.0°C
7.0
eupmc
t1_3541
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
L-alanyl-L-tyrosyl-L-leucine
CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](N)C)C
ZJLORAAXDAJLDC-UHFFFAOYSA-N
5.5092
buffer
27.0°C
7.0
eupmc
t1_731 | 8266 | 8267 | 8265 | 8268
p-sulfonatocalix[8]arene
Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc6c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c6)S(=O)(=O)[O-])O)cc(c5)S(=O)(=O)[O-])O)cc(c4)S(=O)(=O)[O-])O)c3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
KCEGJGDGMRAJEP-UHFFFAOYSA-F
Neutral Red protonated
Cc1cc2nc3-c([nH]c2cc1N)cc(=[N+](C)C)cc3
KPTCDDDZAJVXHD-UHFFFAOYSA-O
6.358
buffer
5.0°C
4.5
eupmc
t1_6208 | 6169
anti-Amide Naphthotube
[O-]C(=O)COc1ccc2c3c1CNC(=O)c1c(OCC(=O)[O-])ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(C(=O)NCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCC(=O)[O-])c4cc1)OCC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
JZWLSJBQEKMWNN-UHFFFAOYSA-N
Diethyl ether
CCOCC
RTZKZFJDLAIYFH-UHFFFAOYSA-N
2.5509
25.0°C
eupmc
t1_7421
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
3-phenylbutanoate
CC(CC(=O)[O-])C1=CC=CC=C1
ZZEWMYILWXCRHZ-UHFFFAOYSA-M
2.5786
buffer
25.0°C
6.9
eupmc
t1_8077
permethylated β-cyclodextrin
COC[C@@H]1O[C@H]2O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@H]3[C@@H](O[C@@H](O[C@H]4[C@@H](O[C@@H](O[C@H]5[C@@H](O[C@@H](O[C@@H]1[C@H]([C@@H]2OC)OC)[C@@H](OC)[C@@H]5OC)COC)[C@@H](OC)[C@@H]4OC)COC)[C@@H](OC)[C@@H]3OC)COC
DSDAICPXUXPBCC-UHFFFAOYSA-N
deoxycholic acid sodium salt
CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
FHHPUSMSKHSNKW-SMOYURAASA-M
2.8887
buffer
25.0°C
7.2
eupmc
t1_8673
tetrakis(trimethylammonium) chloride cavitand
C[N+](CCCC1c2cc3c4cc2OCOc2c1cc1c(c2)OCOc2c(C1CCC[N+](C)(C)C)cc1C(c5cc(C3CCC[N+](C)(C)C)c(OCO4)cc5OCOc1c2)CCC[N+](C)(C)C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-]
MQMOPHPEZHOMCH-UHFFFAOYSA-J
iodomethane
CI
INQOMBQAUSQDDS-UHFFFAOYSA-N
1.3979
Deuterium Oxide
25.0°C
eupmc
t1_8025
carboxylated azocalix[4]arene
OC(=O)c1ccc(cc1)N=Nc1cc2Cc3cc(N=Nc4ccc(cc4)C(=O)O)cc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)cc(N=Nc1ccc(cc1)C(=O)O)c4)O)c3O)/N=N/c1ccc(cc1)C(=O)O
AMOUYXPXEAIHDJ-UHFFFAOYSA-N
4-demethoxydaunorubicin
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O
XDXDZDZNSLXDNA-TZNDIEGXSA-N
6.7482
buffer
25.0°C
7.4
eupmc
t1_5021 | 1382
p-Sulfonatocalix[6]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=CC(=C7)S(=O)(=O)[O-])O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
BXOUPTJVBGEDIR-UHFFFAOYSA-H
Berberine chloride
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]
VKJGBAJNNALVAV-UHFFFAOYSA-M
3.96
complex
25.0°C
2.0
eupmc
t1_8215 | 8216
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
Butyl Rhodamine B
O=C(OCCCC)C1=CC=CC=C1C(C2=CC=C(N(CC)CC)C=C2O3)=C(C=C/4)C3=CC4=[N+](CC)\CC
PXKKZQSOBCSMMU-UHFFFAOYSA-N
3.6086
buffer
25.0°C
6.0
eupmc
t1_5330
Ethylenediaminetetraacetic acid
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
KCXVZYZYPLLWCC-UHFFFAOYSA-N
Lithium ion
[Li+]
HBBGRARXTFLTSG-UHFFFAOYSA-N
2.85
water
25.0°C
eupmc
t1_7134
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
1-acetamidonaphthalene
CC(=O)NC1=CC=CC2=CC=CC=C21
OKQIEBVRUGLWOR-UHFFFAOYSA-N
2.1206
water
25.0°C
eupmc
t1_5912 | 5925
syn-Amide Naphthotube
[O-]C(=O)COc1ccc2c3c1CNC(=O)c1c(OCC(=O)[O-])ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(C(=O)NCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCC(=O)[O-])c4cc1)OCC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
JZWLSJBQEKMWNN-UHFFFAOYSA-N
Tetrahydrofuran
C1CCOC1
WYURNTSHIVDZCO-UHFFFAOYSA-N
2.0328
25.0°C
eupmc
t1_6027
p-sulfonatocalix[4]arene-(phenyl)
Not supported with pagination yet
Ac-AARKme3SAPY-NH2
OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1)O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)CCCNC(=N)N)CCCC[N+](C)(C)C
HXUCKOMMWUWSCA-UHFFFAOYSA-O
6.1239
buffer
25.0°C
7.4
eupmc
t1_9144
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
N-retinylidine-N-ethanolamine
OCC[n+]1ccc(cc1/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
WPWFMRDPTDEJJA-UHFFFAOYSA-N
2.3979
water
25.0°C
eupmc
t1_786
p-Sulfonatocalix[6]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=CC(=C7)S(=O)(=O)[O-])O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
BXOUPTJVBGEDIR-UHFFFAOYSA-H
Methylene Blue
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]
CXKWCBBOMKCUKX-UHFFFAOYSA-M
5.8202
buffer
20.0°C
7.5
eupmc
t1_424
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
N-(tert-Butoxycarbonyl)-D-serine
CC(C)(C)OC(=O)NC(CO)C(=O)O
FHOAKXBXYSJBGX-RXMQYKEDSA-N
2.4857
buffer
25.0°C
6.9
eupmc
t1_7123
carboxylate pillar[6]arene
O=C(COC1=CC(CC2=C(OCC(O)=O)C=C(C(OCC(O)=O)=C2)CC3=CC(COC(O)=O)=C(C4)C=C3OCC(O)=O)=C(OCC(O)=O)C=C1CC5=C[C@@H](OCC(O)=O)[C@H](C=C5OCC(O)=O)CC6=CC(COC(O)=O)=C(C=C6OCC(O)=O)CC7=C(OCC(O)=O)C=C4C(OCC(O)=O)=C7)O
GRFACYXUEIAQGM-SYIFUDGMSA-N
Pancuronium
CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C
GVEAYVLWDAFXET-XGHATYIMSA-N
6.1959
buffer
25.0°C
7.4
eupmc
t1_3068
Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane
C1C2C3=CC=CC=C3C4=C5C6CC7=CC=CC=C7C8=CC(=CC(=C8)C9=CC=CC=C9CC3C7=CC=CC=C7C(=C24)C3=C5C2=CC=CC=C62)C2=CC=CC=C21
RPCGWYCINSMWQJ-UHFFFAOYSA-N
Isoquinoline
C1=CC=C2C=NC=CC2=C1
AWJUIBRHMBBTKR-UHFFFAOYSA-N
3.3222
buffer
25.0°C
9.0
eupmc
t1_5772
p-sulfonatocalix[4]arene-(amino-substituted)
Not supported with pagination yet
L-Lysine
C(CCN)CC(C(=O)O)N
KDXKERNSBIXSRK-YFKPBYRVSA-N
2.2553
buffer
25.0°C
7.4
eupmc
t1_7017 | 7020
Methylcarboxylate-substituted Calix[4]arene
OC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)O)Cc1c(c(Cc3c(c(C2)ccc3)OCC(=O)O)ccc1)OCC(=O)O
HELAFFZHUIFFAR-UHFFFAOYSA-N
Phenyltrimethylammonium
C[N+](C)(C)C1=CC=CC=C1
ZNEOHLHCKGUAEB-UHFFFAOYSA-N
2.2
buffer
25.0°C
7.3
eupmc
t1_8217 | 8732
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
5-Hydroxy-L-Tryptophan
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
LDCYZAJDBXYCGN-VIFPVBQESA-N
3.8948
water
25.0°C
7.0
eupmc
t1_1730
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
C[N+]1=CN(C=C1)CC2=CC=C(C=C2)CN3C=C[N+](=C3)C
UYWWOKGGTLMGIY-UHFFFAOYSA-N
6.29
water
25.0°C
eupmc
t1_6794
5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene
Not supported with pagination yet
etidronate
CC(P(=O)([O-])[O-])(P(=O)([O-])[O-])O
DBVJJBKOTRCVKF-UHFFFAOYSA-J
7.0934
buffer
25.0°C
7.4
eupmc
t1_6806
5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene
Not supported with pagination yet
lysophosphatidic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O.[Na+].[Na+]
CPDDUIFEWSUUJZ-UHFFFAOYSA-L
8.2041
buffer
25.0°C
7.4
eupmc
t1_6909
Amphipilic Cholin-alkyl-subsituted Calix[4]arene
O=C(OCC[N+](C)(C)C)C1=CC(CC2=C3)=C(OCCCCCCCCCCCC)C(CC4=CC(C(OCC[N+](C)(C)C)=O)=CC(CC5=CC(C(OCC[N+](C)(C)C)=O)=CC(CC(C=C3C(OCC[N+](C)(C)C)=O)=C2OCCCCCCCCCCCC)=C5OCCCCCCCCCCCC)=C4OCCCCCCCCCCCC)=C1
8-(phenylamino)naphthalene-1-sulfonic acid
C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
FWEOQOXTVHGIFQ-UHFFFAOYSA-N
6.3617
water
25.0°C
7.0
eupmc
t1_7260 | 7275
Calix[4]arene
C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5
GQPLZGRPYWLBPW-UHFFFAOYSA-N
Lithium ion
[Li+]
HBBGRARXTFLTSG-UHFFFAOYSA-N
1.8741
complex
25.0°C
2.4
eupmc
t1_8499
Zeolite Y15 (FAU15)
Not supported with pagination yet
Indole
C1=CC=C2C(=C1)C=CN2
SIKJAQJRHWYJAI-UHFFFAOYSA-N
5.301
water
25.0°C
eupmc
t1_7042
sulfonated pillar[5]arene
Not supported with pagination yet
1,1'-(1,4-phenylene)bis(N,N,N-trimethylmethanaminium) bromide
C[N+](Cc1ccc(cc1)C[N+](C)(C)C)(C)C.[Br-].[Br-]
TZMQYJOVAVSLEB-UHFFFAOYSA-L
6.3464
buffer
25.0°C
7.4
eupmc
t1_6577
hexasodium p-sulfonatocalix[6]arene
OC1=C2C=C(S(=O)([O-])=O)C=C1CC3=C(O)C(CC4=CC(S(=O)([O-])=O)=CC(CC5=CC(S(=O)([O-])=O)=CC(CC6=CC(S(=O)([O-])=O)=CC(CC(C=C(S(=O)([O-])=O)C=C7C2)=C7O)=C6O)=C5O)=C4O)=CC(S(=O)([O-])=O)=C3.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
MAGMOJVQMHXTPC-UHFFFAOYSA-H
L-Leucylglycine
CC(C[C@@H](C(=O)NCC(=O)O)N)C
LESXFEZIFXFIQR-UHFFFAOYSA-N
3.21
water
25.0°C
eupmc
t1_7804
(1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium
[Na]OS(=O)(=O)CCCOc1c2CN3C(=O)N4[C@]5([C@@]3(N(Cc2c(c2c1cccc2)OCCCS(=O)(=O)O[Na])C(=O)N5CN1[C@@]2(N(C4)C(=O)N3[C@]2(C)N(C1=O)Cc1c(C3)c(OCCCS(=O)(=O)O[Na])c2c(c1OCCCS(=O)(=O)O[Na])cccc2)C)C)C
VRSQPMALCNLMKO-UHFFFAOYSA-J
N-Methylacridinium iodide
C[N+]1=C2C=CC=CC2=CC3=CC=CC=C31.[I-]
BJHOZJGCQBGXHT-UHFFFAOYSA-M
5.705
buffer
25.0°C
7.4
eupmc
t1_1971
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
Acetonitrile
CC#N
WEVYAHXRMPXWCK-UHFFFAOYSA-N
3
water
25.0°C
eupmc
t1_7817 | 7816 | 7818
(1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium
[Na]OS(=O)(=O)CCCOc1c2CN3C(=O)N4[C@]5([C@@]3(N(Cc2c(c2c1cccc2)OCCCS(=O)(=O)O[Na])C(=O)N5CN1[C@@]2(N(C4)C(=O)N3[C@]2(C)N(C1=O)Cc1c(C3)c(OCCCS(=O)(=O)O[Na])c2c(c1OCCCS(=O)(=O)O[Na])cccc2)C)C)C
VRSQPMALCNLMKO-UHFFFAOYSA-J
Methylene Blue
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]
CXKWCBBOMKCUKX-UHFFFAOYSA-M
7.5987
buffer
25.0°C
7.4
eupmc
t1_7854
Dimetoxinaphtaleneglycoluril trimer
[Na]OS(=O)(=O)CCCOc1c2CN3C(=O)N4[C@]5([C@@]3(N(Cc2c(c2c1cccc2)OCCCS(=O)(=O)O[Na])C(=O)N5CN1[C@@H]2N(C4)C(=O)N3[C@@H]2N(C1=O)CN1[C@@]2(N(C3)C(=O)N3[C@]2(C)N(C1=O)Cc1c(C3)c(OCCCS(=O)(=O)O[Na])c2c(c1OCCCS(=O)(=O)O[Na])cccc2)C)C)C
VWJHHWOVOUIYRT-UHFFFAOYSA-J
Camptothecin
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
VSJKWCGYPAHWDS-FQEVSTJZSA-N
3.301
buffer
25.0°C
7.4
eupmc
t1_5543
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
Symmetric-N,N-dimethylarginine
CNC(=NC)NCCCC(C(=O)O)N
HVPFXCBJHIIJGS-LURJTMIESA-N
3.0414
buffer
30.0°C
7.4
eupmc
t1_3522 | 3490 | 3510
syn-Amide Naphthotube
[O-]C(=O)COc1ccc2c3c1CNC(=O)c1c(OCC(=O)[O-])ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(C(=O)NCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCC(=O)[O-])c4cc1)OCC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
JZWLSJBQEKMWNN-UHFFFAOYSA-N
2-Methyl-3-phenyloxirane
CC1C(O1)C2=CC=CC=C2
YVCOJTATJWDGEU-UHFFFAOYSA-N
5.2196
water
25.0°C
eupmc
t1_6382
p-sulfonatocalix[6]arene-(mono amidomethyl-substituted)
OC1=C2C=C(S(=O)([O-])=O)C=C1CC3=C(O)C(CC4=CC(S(=O)([O-])=O)=CC(CC5=CC(S(=O)([O-])=O)=CC(CC6=CC(S(=O)([O-])=O)=CC(CC(C=C(S(=O)([O-])=O)C=C7C2)=C7O)=C6O)=C5OCCN)=C4O)=CC(S(=O)([O-])=O)=C3
NPFGNWLPWAEOIU-UHFFFAOYSA-H
D/L-Alanine
CC(C(=O)O)N
QNAYBMKLOCPYGJ-UHFFFAOYSA-N
1.9638
complex
25.0°C
8.0
eupmc
t1_8796
Cucurbit[6]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O
MSBXTPRURXJCPF-UHFFFAOYSA-N
1-dodecyl-3-methylimidazol-3-ium bromide
CCCCCCCCCCCCN1C=C[N+](=C1)C.[Br-]
QWLSTCVUGYAKLE-UHFFFAOYSA-M
4
buffer
25.0°C
7.0
eupmc
t1_8177
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
1,1'-bis(4-cyanophenyl)-[4,4'-bipyridine]-1,1'-diium
N#CC1=CC=C([N+]2=CC=C(C3=CC=[N+](C4=CC=C(C#N)C=C4)C=C3)C=C2)C=C1
XQXUNGHBKUCADB-UHFFFAOYSA-N
6.3979
water
25.0°C
eupmc
t1_7405
α-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
HFHDHCJBZVLPGP-RWMJIURBSA-N
Cyclobutanol
C1CC(C1)O
KTHXBEHDVMTNOH-UHFFFAOYSA-N
1.4814
buffer
25.0°C
6.9
eupmc
t1_6475
Calix[4]arene
C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5
GQPLZGRPYWLBPW-UHFFFAOYSA-N
1,4-Butanediammonium
[NH3+]CCCC[NH3+]
KIDHWZJUCRJVML-UHFFFAOYSA-P
5.415
buffer
25.0°C
6.0
eupmc
t1_674
heptakis-O-(2-hydroxypropyl)-β Cyclodextrin
CC(COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O
ODLHGICHYURWBS-LKONHMLTSA-N
Tetrachlorotetraiodofluorescein
C1=CC(=C2C(=C1Cl)C(=O)OC23C4=C(C(=C(C(=C4Cl)Cl)O)I)OC5=C3C(=C(C(=C5I)O)I)I)Cl
LIEYQRAJSZVZKO-UHFFFAOYSA-N
2.382
buffer
25.0°C
7.6
eupmc
t1_7811
(1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium
[Na]OS(=O)(=O)CCCOc1c2CN3C(=O)N4[C@]5([C@@]3(N(Cc2c(c2c1cccc2)OCCCS(=O)(=O)O[Na])C(=O)N5CN1[C@@]2(N(C4)C(=O)N3[C@]2(C)N(C1=O)Cc1c(C3)c(OCCCS(=O)(=O)O[Na])c2c(c1OCCCS(=O)(=O)O[Na])cccc2)C)C)C
VRSQPMALCNLMKO-UHFFFAOYSA-J
Neutral Red protonated
Cc1cc2nc3-c([nH]c2cc1N)cc(=[N+](C)C)cc3
KPTCDDDZAJVXHD-UHFFFAOYSA-O
5.4183
buffer
25.0°C
7.4
eupmc
t1_2502
Mono[6-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin
O[C@@H]1C([C@H](O[C@@H]2[C@H](O)C(O)[C@H](O3)[C@@H](CO)O2)[C@@H](CN[C@](CO)([H])CC)O[C@@H]1O[C@@H]4[C@@H](CO)O[C@H](O[C@H]5C(O)[C@@H](O)[C@@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](O)[C@@H]([C@H](O[C@H]8[C@H](O)[C@H]([C@@H]3O[C@@H]8CO)O)O[C@H]7CO)O)[C@H](O)C6O)O[C@@H]5CO)[C@H](O)[C@H]4O)O
QHNMRGORAVHLFN-ALOVHOJYSA-N
Cholic acid, monosodium salt
CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
NRHMKIHPTBHXPF-TUJRSCDTSA-M
4.2279
buffer
25.0°C
7.2
eupmc
t1_5648 | 8242 | 6214 | 6218
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
1-Adamantanecarboxylic acid
C1C2CC3CC1CC(C2)(C3)C(=O)O
JIMXXGFJRDUSRO-UHFFFAOYSA-N
4.4409
buffer
25.0°C
10.5
eupmc
t1_451
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
(1S)-(-)-Camphanic acid
CC1(C2(CCC1(OC2=O)C(=O)O)C)C
KPWKPGFLZGMMFX-VHSXEESVSA-N
2.316
buffer
25.0°C
6.9
eupmc
t1_3610
Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6]
O=C1N2CN(C(N3CN4C5[C@H]6N7C4=O)=O)C(C3N8C[N@]5C([N@@]6C[N@@]9C([N@@]([C@H]([N@](C[N@@]%10[C@H]%11C%12%13)C%14=O)[C@@H]9[N@]%14C7)C[N@@]%11C([N@]%13C%15N%16C(N%17CN%18C%19=O)=O)=O)=O)=O)N(C8=O)CN%19C2C%18N1CN%20C%17C%16N([C@H](C%21=C%15C=C(C=CC=C%22)C%22=C%21)N%12C%10=O)C%20=O
COORJORQQHFXQE-LULYFYFQSA-N
L-Ornithine
C(CC(C(=O)O)N)CN
AHLPHDHHMVZTML-BYPYZUCNSA-N
2.9956
water
25.0°C
7.0
eupmc
t1_3634 | 1285
Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6]
O=C1N2CN(C(N3CN4C5[C@H]6N7C4=O)=O)C(C3N8C[N@]5C([N@@]6C[N@@]9C([N@@]([C@H]([N@](C[N@@]%10[C@H]%11C%12%13)C%14=O)[C@@H]9[N@]%14C7)C[N@@]%11C([N@]%13C%15N%16C(N%17CN%18C%19=O)=O)=O)=O)=O)N(C8=O)CN%19C2C%18N1CN%20C%17C%16N([C@H](C%21=C%15C=C(C=CC=C%22)C%22=C%21)N%12C%10=O)C%20=O
COORJORQQHFXQE-LULYFYFQSA-N
Histamine
C1=C(NC=N1)CCN
NTYJJOPFIAHURM-UHFFFAOYSA-N
4.469
water
25.0°C
7.0
eupmc